(1'S,2S,3'S,6'S,9'E)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one
PubChem CID: 118715163
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| Compound Synonyms | CHEMBL3338241 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1'S,2S,3'S,6'S,9'E)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQTOLYYQLWIGMJ-STODSUDRSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.089 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.374 |
| Compound Name | (1'S,2S,3'S,6'S,9'E)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9436048782608695 |
| Inchi | InChI=1S/C19H22N2O2/c1-2-11-9-21-16-8-19(17(21)7-13(11)14(16)10-22)18(23)12-5-3-4-6-15(12)20-19/h2-6,13-14,16-17,20,22H,7-10H2,1H3/b11-2-/t13-,14?,16+,17+,19+/m1/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@H]1C([C@@H]2C[C@@]34C(=O)C5=CC=CC=C5N4)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients